2-(methylamino)-N-(propan-2-yl)acetamide hydrochloride

• ChemBase ID: 49361
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=O)(NC(C)C)CNC.Cl
• Canonical SMILES: CNCC(=O)NC(C)C.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-5(2)8-6(9)4-7-3;/h5,7H,4H2,1-3H3,(H,8,9);1H
• InChIKey: YCXLXPGOUHNTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(propan-2-yl)acetamide hydrochloride
• IUPAC Traditional name: N-isopropyl-2-(methylamino)acetamide hydrochloride
• Synonyms: 2-(methylamino)-N-(propan-2-yl)acetamide hydrochloride; N-Isopropyl-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13196084
• PubChem SID: 162054124
• PubChem CID: 45792339

CALCULATED PROPERTIES

• Acid pKa: 16.077948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4957666
• LogD (pH = 7.4): -1.9391077
• Log P: -0.5247787
• Molar Refractivity: 36.6643 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -0.426

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%